tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate

C14H20FNO3S — CID 142223161

IUPACtert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCS(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO3S/c1-14(2,3)19-13(17)16-9-4-10-20(18)12-7-5-11(15)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyBJAWOEJCQXWKJN-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.85
Rot. Bonds5

About tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate

tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate (PubChem CID 142223161) has the molecular formula C14H20FNO3S and a molecular weight of 301.38 g/mol. Its IUPAC name is tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate
PubChem CID142223161
Molecular FormulaC14H20FNO3S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Nametert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCS(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO3S/c1-14(2,3)19-13(17)16-9-4-10-20(18)12-7-5-11(15)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyBJAWOEJCQXWKJN-UHFFFAOYSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(4-hydroxyphenyl)sulfinylethyl]carbamate
CID 146613721
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
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3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate
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tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate
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tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111232661
tert-butyl N-[4-[(4-fluorophenyl)iminomethylideneamino]butyl]carbamate
CID 87780041
tert-butyl N-[2-[(5-fluoro-2-pyridinyl)amino]ethyl]carbamate
CID 114518182
tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887325
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111233545
tert-butyl N-(4-methylsulfinylbutyl)carbamate
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tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate (CID 142223161) is tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate is CC(C)(C)OC(=O)NCCCS(=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate?
The InChIKey is BJAWOEJCQXWKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO3S/c1-14(2,3)19-13(17)16-9-4-10-20(18)12-7-5-11(15)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate?
tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate has a molecular weight of 301.38 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate is sourced from PubChem (CID 142223161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).